GW842166X

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Synonyms
Status
Molecule Category Free-form
UNII VL1I6P2DZ8
EPA CompTox DTXSID60216786

Structure

InChI Key TWQYWUXBZHPIIV-UHFFFAOYSA-N
Smiles O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F
InChI
InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17Cl2F3N4O2
Molecular Weight 449.26
AlogP 4.7
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 76.14
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Cannabinoid CB2 receptor agonist AGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Cannabinoid receptor
50-437 - - - 11.78
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
50-437 - - - 11.78
Rattus norvegicus
91 - - - -

Target Conservation

Protein: Cannabinoid CB2 receptor
Description: Cannabinoid receptor 2
Organism : Homo sapiens
P34972 ENSG00000188822

Cross References

Resources Reference
ChEMBL CHEMBL225411
DrugBank DB11903
FDA SRS VL1I6P2DZ8
SureChEMBL SCHEMBL3015040
ZINC ZINC000003947932
CONTENTS